1 |
+ |
2006-04-20 23:19 chrisfen |
2 |
+ |
|
3 |
+ |
* samples/water/spce/spce.md, |
4 |
+ |
src/UseTheForce/DarkSide/electrostatic.F90: Electrosplines added... |
5 |
+ |
|
6 |
+ |
2006-04-20 17:02 chrisfen |
7 |
+ |
|
8 |
+ |
* samples/argon/500.md, src/UseTheForce/DarkSide/sticky.F90, |
9 |
+ |
src/UseTheForce/DarkSide/switcheroo.F90: splined up sticky |
10 |
+ |
|
11 |
+ |
2006-04-20 14:24 gezelter |
12 |
+ |
|
13 |
+ |
* samples/metals/EAM/Au_bulk_voter.md, |
14 |
+ |
samples/metals/Sutton-Chen/Au_bulk_SC.md, |
15 |
+ |
samples/water/ssde/ssde.md, src/UseTheForce/ForceField.cpp, |
16 |
+ |
src/UseTheForce/doForces.F90, src/UseTheForce/DarkSide/LJ.F90, |
17 |
+ |
src/UseTheForce/DarkSide/eam.F90, |
18 |
+ |
src/UseTheForce/DarkSide/electrostatic.F90, |
19 |
+ |
src/UseTheForce/DarkSide/suttonchen.F90, |
20 |
+ |
src/UseTheForce/DarkSide/switcheroo.F90, |
21 |
+ |
src/UseTheForce/DarkSide/switcheroo_interface.F90, |
22 |
+ |
src/UseTheForce/DarkSide/switcheroo_interface.h, |
23 |
+ |
src/utils/interpolation.F90: Complete rewrite of spline code and |
24 |
+ |
everything that uses it. |
25 |
+ |
|
26 |
+ |
2006-04-17 17:49 gezelter |
27 |
+ |
|
28 |
+ |
* configure, ac-tools/aclocal.m4, samples/argon/500.md, |
29 |
+ |
samples/metals/EAM/Au_bulk_voter.md, |
30 |
+ |
samples/metals/Sutton-Chen/Au_bulk_SC.md, |
31 |
+ |
samples/water/ssde/ssde.md, src/UseTheForce/doForces.F90, |
32 |
+ |
src/UseTheForce/DarkSide/LJ.F90, src/UseTheForce/DarkSide/eam.F90, |
33 |
+ |
src/UseTheForce/DarkSide/electrostatic.F90, |
34 |
+ |
src/UseTheForce/DarkSide/interpolation.F90, |
35 |
+ |
src/UseTheForce/DarkSide/sticky.F90, |
36 |
+ |
src/UseTheForce/DarkSide/suttonchen.F90, |
37 |
+ |
src/UseTheForce/DarkSide/switcheroo.F90, |
38 |
+ |
src/applications/hydrodynamics/Hydro.ggo, |
39 |
+ |
src/applications/hydrodynamics/HydroCmd.c, |
40 |
+ |
src/applications/hydrodynamics/HydroCmd.h, |
41 |
+ |
src/mdParser/SimplePreprocessor.hpp, src/types/DataHolder.hpp, |
42 |
+ |
src/utils/interpolation.F90: Many performance improvements |
43 |
+ |
|
44 |
+ |
2006-04-15 22:51 chrisfen |
45 |
+ |
|
46 |
+ |
* configure, samples/argon/500.md, src/UseTheForce/doForces.F90, |
47 |
+ |
src/UseTheForce/fSwitchingFunction.h, |
48 |
+ |
src/UseTheForce/DarkSide/electrostatic.F90, |
49 |
+ |
src/UseTheForce/DarkSide/switcheroo.F90: added a cubic spline to |
50 |
+ |
switcheroo |
51 |
+ |
|
52 |
+ |
2006-04-15 17:58 chrisfen |
53 |
+ |
|
54 |
+ |
* src/utils/Makefile.in: Since status.F90 is used by |
55 |
+ |
interpolation.F90, the former needs to be listed above the later in |
56 |
+ |
the Makefile. |
57 |
+ |
|
58 |
+ |
2006-04-14 17:59 gezelter |
59 |
+ |
|
60 |
+ |
* src/utils/interpolation.F90: changed the interface a bit |
61 |
+ |
|
62 |
+ |
2006-04-14 17:49 gezelter |
63 |
+ |
|
64 |
+ |
* src/utils/interpolation.F90: added some logical flags |
65 |
+ |
|
66 |
+ |
2006-04-14 17:06 chrisfen |
67 |
+ |
|
68 |
+ |
* src/utils/interpolation.F90: Wiped the spline with derivatives |
69 |
+ |
and corrected a boundary comparision error by eliminating the |
70 |
+ |
check. This algorithm REQUIRES known first derivatives at the |
71 |
+ |
endpoints. |
72 |
+ |
|
73 |
+ |
2006-04-14 16:04 gezelter |
74 |
+ |
|
75 |
+ |
* src/utils/: Makefile.in, interpolation.F90: bug fixes for |
76 |
+ |
interpolation module |
77 |
+ |
|
78 |
+ |
2006-04-14 15:57 gezelter |
79 |
+ |
|
80 |
+ |
* src/utils/interpolation.F90: Heavily modified interpolation |
81 |
+ |
module, also moved to "utils" |
82 |
+ |
|
83 |
+ |
2006-04-12 17:15 chuckv |
84 |
+ |
|
85 |
+ |
* src/UseTheForce/DarkSide/interpolation.F90: Added interpolation |
86 |
+ |
module. |
87 |
+ |
|
88 |
+ |
2006-04-11 11:33 gezelter |
89 |
+ |
|
90 |
+ |
* src/applications/staticProps/: StaticProps.ggo, StaticPropsCmd.c, |
91 |
+ |
StaticPropsCmd.h: [no log message] |
92 |
+ |
|
93 |
+ |
2006-04-03 11:37 chuckv |
94 |
+ |
|
95 |
+ |
* configure, ac-tools/aclocal.m4, make/Makefile.in, |
96 |
+ |
src/UseTheForce/DarkSide/simParallel.F90: Added status module to |
97 |
+ |
simParallel for error reporting. |
98 |
+ |
|
99 |
+ |
2006-03-31 13:09 tim |
100 |
+ |
|
101 |
+ |
* src/: integrators/NPrT.cpp, io/Globals.cpp: NPrT might work now |
102 |
+ |
|
103 |
+ |
2006-03-30 16:08 chuckv |
104 |
+ |
|
105 |
+ |
* src/UseTheForce/DarkSide/suttonchen.F90: Fixed memory leak bug |
106 |
+ |
where SCList capacity was not reset to zero on destruction. |
107 |
+ |
|
108 |
+ |
2006-03-30 14:37 chuckv |
109 |
+ |
|
110 |
+ |
* src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp: |
111 |
+ |
More testing of nanoparticleBuilder. |
112 |
+ |
|
113 |
+ |
2006-03-29 17:24 chuckv |
114 |
+ |
|
115 |
+ |
* src/mdParser/SimplePreprocessor.hpp: Added check to make sure md |
116 |
+ |
file exists. |
117 |
+ |
|
118 |
+ |
2006-03-29 14:17 chuckv |
119 |
+ |
|
120 |
+ |
* src/: applications/nanoparticleBuilder/nanoparticleBuilder.cpp, |
121 |
+ |
lattice/shapedLattice.cpp, lattice/shapedLattice.hpp: Fixed |
122 |
+ |
latticeOrt in shapedlatice and latticebuilder. |
123 |
+ |
|
124 |
+ |
2006-03-29 13:11 tim |
125 |
+ |
|
126 |
+ |
* src/applications/dynamicProps/: DipoleCorrFunc.cpp, |
127 |
+ |
LegendreCorrFunc.cpp, VCorrFunc.cpp: Fix the normalization problem |
128 |
+ |
in calculating correlation functions |
129 |
+ |
|
130 |
+ |
2006-03-29 13:09 tim |
131 |
+ |
|
132 |
+ |
* src/applications/hydrodynamics/: ApproximationModel.cpp, |
133 |
+ |
ApproximationModel.hpp, CompositeShape.cpp, Hydro.cpp, Hydro.ggo, |
134 |
+ |
HydroCmd.c, HydroCmd.h, HydrodynamicsModel.hpp, RoughShell.cpp: (1) |
135 |
+ |
RoughShell Model is working; (20)Adding a new option into Hydro |
136 |
+ |
which allows user to generate the beads only |
137 |
+ |
|
138 |
+ |
2006-03-27 11:21 chuckv |
139 |
+ |
|
140 |
+ |
* src/applications/nanoparticleBuilder/Makefile: Makefile for |
141 |
+ |
nanoparticle builder. |
142 |
+ |
|
143 |
+ |
2006-03-27 11:03 chuckv |
144 |
+ |
|
145 |
+ |
* make/Makefile.in, src/lattice/shapedLattice.cpp, |
146 |
+ |
src/lattice/shapedLattice.hpp: Added nanoparticle builder to |
147 |
+ |
makefile |
148 |
+ |
|
149 |
+ |
2006-03-24 15:46 chuckv |
150 |
+ |
|
151 |
+ |
* src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp: |
152 |
+ |
Debugging changes to nanoparticle builder. |
153 |
+ |
|
154 |
+ |
2006-03-24 12:29 tim |
155 |
+ |
|
156 |
+ |
* src/applications/dynamicProps/: DynamicProps.cpp, |
157 |
+ |
DynamicProps.ggo, DynamicPropsCmd.c, DynamicPropsCmd.h, Makefile, |
158 |
+ |
RCorrFunc.cpp, RMSD.cpp, RMSD.hpp: back to previous DynamicProps |
159 |
+ |
|
160 |
+ |
2006-03-24 11:49 tim |
161 |
+ |
|
162 |
+ |
* src/applications/dynamicProps/: DynamicProps.cpp, |
163 |
+ |
DynamicProps.ggo, DynamicPropsCmd.c, DynamicPropsCmd.h, Makefile, |
164 |
+ |
RCorrFunc.cpp, RMSD.cpp, RMSD.hpp: Adding position correlation |
165 |
+ |
function. The command line option for DynamicProps is now changed. |
166 |
+ |
--rcorr is for position correlation and --rmsd is for mean square |
167 |
+ |
displacement. |
168 |
+ |
|
169 |
+ |
2006-03-23 10:03 tim |
170 |
+ |
|
171 |
+ |
* src/applications/hydrodynamics/: AnalyticalModel.cpp, |
172 |
+ |
AnalyticalModel.hpp, ApproximationModel.cpp, |
173 |
+ |
ApproximationModel.hpp, HydrodynamicsModel.hpp: update writeBeads |
174 |
+ |
method |
175 |
+ |
|
176 |
+ |
2006-03-23 10:02 tim |
177 |
+ |
|
178 |
+ |
* src/io/Globals.hpp: remove a unknown method |
179 |
+ |
|
180 |
+ |
2006-03-23 10:00 tim |
181 |
+ |
|
182 |
+ |
* src/math/CholeskyDecomposition.hpp: The off diagnal is not set |
183 |
+ |
|
184 |
+ |
2006-03-23 09:59 tim |
185 |
+ |
|
186 |
+ |
* src/mdParser/SimplePreprocessor.hpp: Throw exception if the file |
187 |
+ |
can not be opened for preprocessing |
188 |
+ |
|
189 |
+ |
2006-03-22 15:57 chuckv |
190 |
+ |
|
191 |
+ |
* src/applications/nanoparticleBuilder/: nanoparticleBuilder.cpp, |
192 |
+ |
shapedLatticeSpherical.cpp, shapedLatticeSpherical.hpp: Added |
193 |
+ |
shaped lattice. |
194 |
+ |
|
195 |
+ |
2006-03-21 10:33 tim |
196 |
+ |
|
197 |
+ |
* src/applications/hydrodynamics/ApproximationModel.cpp: fix a bug |
198 |
+ |
in calculating hydrodynamics tensor when the radius of beads are |
199 |
+ |
not the same |
200 |
+ |
|
201 |
+ |
2006-03-20 19:26 tim |
202 |
+ |
|
203 |
+ |
* src/: applications/hydrodynamics/AnalyticalModel.cpp, |
204 |
+ |
applications/hydrodynamics/BeadModel.cpp, |
205 |
+ |
applications/hydrodynamics/ShapeBuilder.cpp, |
206 |
+ |
integrators/LDForceManager.cpp: Fix a bug in friction calculation |
207 |
+ |
for ellipsoid |
208 |
+ |
|
209 |
+ |
2006-03-20 14:12 tim |
210 |
+ |
|
211 |
+ |
* src/: applications/hydrodynamics/AnalyticalModel.cpp, |
212 |
+ |
applications/hydrodynamics/Ellipsoid.cpp, |
213 |
+ |
applications/hydrodynamics/Ellipsoid.hpp, |
214 |
+ |
applications/hydrodynamics/ShapeBuilder.cpp, |
215 |
+ |
integrators/LDForceManager.cpp: Verify the correctness of |
216 |
+ |
Ellipsoid's hydrodynamics properties |
217 |
+ |
|
218 |
+ |
2006-03-17 18:51 tim |
219 |
+ |
|
220 |
+ |
* src/applications/hydrodynamics/: Hydro.cpp, ShapeBuilder.cpp: New |
221 |
+ |
version of Hydro is working now. |
222 |
+ |
|
223 |
+ |
2006-03-17 18:20 tim |
224 |
+ |
|
225 |
+ |
* src/: applications/hydrodynamics/AnalyticalModel.cpp, |
226 |
+ |
applications/hydrodynamics/AnalyticalModel.hpp, |
227 |
+ |
applications/hydrodynamics/ApproximationModel.cpp, |
228 |
+ |
applications/hydrodynamics/ApproximationModel.hpp, |
229 |
+ |
applications/hydrodynamics/BeadModel.hpp, |
230 |
+ |
applications/hydrodynamics/CompositeShape.cpp, |
231 |
+ |
applications/hydrodynamics/CompositeShape.hpp, |
232 |
+ |
applications/hydrodynamics/Ellipsoid.cpp, |
233 |
+ |
applications/hydrodynamics/Ellipsoid.hpp, |
234 |
+ |
applications/hydrodynamics/Hydro.cpp, |
235 |
+ |
applications/hydrodynamics/Hydro.ggo, |
236 |
+ |
applications/hydrodynamics/HydroCmd.c, |
237 |
+ |
applications/hydrodynamics/HydroCmd.h, |
238 |
+ |
applications/hydrodynamics/HydrodynamicsModel.cpp, |
239 |
+ |
applications/hydrodynamics/HydrodynamicsModel.hpp, |
240 |
+ |
applications/hydrodynamics/HydrodynamicsModelCreator.hpp, |
241 |
+ |
applications/hydrodynamics/HydrodynamicsModelFactory.cpp, |
242 |
+ |
applications/hydrodynamics/HydrodynamicsModelFactory.hpp, |
243 |
+ |
applications/hydrodynamics/Makefile, |
244 |
+ |
applications/hydrodynamics/RoughShell.cpp, |
245 |
+ |
applications/hydrodynamics/RoughShell.hpp, |
246 |
+ |
applications/hydrodynamics/Shape.hpp, |
247 |
+ |
applications/hydrodynamics/ShapeBuilder.cpp, |
248 |
+ |
applications/hydrodynamics/ShapeBuilder.hpp, |
249 |
+ |
applications/hydrodynamics/Spheric.cpp, |
250 |
+ |
applications/hydrodynamics/Spheric.hpp, |
251 |
+ |
applications/hydrodynamics/StuntDoubleShape.cpp, |
252 |
+ |
applications/hydrodynamics/StuntDoubleShape.hpp, |
253 |
+ |
integrators/LDForceManager.cpp, integrators/LDForceManager.hpp, |
254 |
+ |
io/Globals.cpp, io/Globals.hpp, math/SquareMatrix.hpp, |
255 |
+ |
utils/HydroProps.hpp: refactor Hydrodynamics module. |
256 |
+ |
|
257 |
+ |
2006-03-17 11:10 chuckv |
258 |
+ |
|
259 |
+ |
* src/lattice/: shapedLattice.cpp, shapedLattice.hpp, Makefile: |
260 |
+ |
Generic Shaped Lattice for oopse. Can overload to get spherical or |
261 |
+ |
nanorod. |
262 |
+ |
|
263 |
+ |
2006-03-16 17:50 tim |
264 |
+ |
|
265 |
+ |
* src/: applications/hydrodynamics/HydrodynamicsModel.cpp, |
266 |
+ |
integrators/LDForceManager.cpp, math/MersenneTwister.hpp: |
267 |
+ |
LagevinDynamics is working? |
268 |
+ |
|
269 |
+ |
2006-03-16 16:52 gezelter |
270 |
+ |
|
271 |
+ |
* src/applications/hydrodynamics/RoughShell.hpp: fixed a const |
272 |
+ |
problem |
273 |
+ |
|
274 |
+ |
2006-03-15 17:08 tim |
275 |
+ |
|
276 |
+ |
* src/applications/hydrodynamics/HydrodynamicsModel.cpp: unit |
277 |
+ |
conversion for diffusion tensor is wrong |
278 |
+ |
|
279 |
+ |
2006-03-15 16:28 tim |
280 |
+ |
|
281 |
+ |
* src/: applications/hydrodynamics/HydrodynamicsModel.cpp, |
282 |
+ |
utils/NumericConstant.hpp: change the epsilon of numeric_limit |
283 |
+ |
|
284 |
+ |
2006-03-15 15:58 tim |
285 |
+ |
|
286 |
+ |
* src/applications/hydrodynamics/HydrodynamicsModel.cpp: correcting |
287 |
+ |
the unit in HydrodynamicsModel |
288 |
+ |
|
289 |
+ |
2006-03-15 12:35 tim |
290 |
+ |
|
291 |
+ |
* src/primitives/RigidBody.cpp: using setFrc in |
292 |
+ |
RigidBody::calcForcesAndTorques will discard if there are force and |
293 |
+ |
torque applied in rigid body itself. use addFrc instead. |
294 |
+ |
|
295 |
+ |
2006-03-15 10:51 tim |
296 |
+ |
|
297 |
+ |
* src/applications/hydrodynamics/: BeadModel.cpp, BeadModel.hpp, |
298 |
+ |
RoughShell.cpp, RoughShell.hpp: Adding RoughShell and BeadModel |
299 |
+ |
|
300 |
+ |
2006-03-15 10:50 tim |
301 |
+ |
|
302 |
+ |
* make/Makefile.in, src/applications/hydrodynamics/Makefile: adding |
303 |
+ |
hydrodynamics module into build system |
304 |
+ |
|
305 |
+ |
2006-03-14 18:46 tim |
306 |
+ |
|
307 |
+ |
* src/math/CholeskyDecomposition.hpp: adding Cholesky Decomposition |
308 |
+ |
|
309 |
+ |
2006-03-13 17:42 tim |
310 |
+ |
|
311 |
+ |
* src/: applications/hydrodynamics/HydrodynamicsModel.cpp, |
312 |
+ |
applications/hydrodynamics/HydrodynamicsModel.hpp, |
313 |
+ |
applications/hydrodynamics/StuntDoubleShape.cpp, |
314 |
+ |
applications/hydrodynamics/StuntDoubleShape.hpp, |
315 |
+ |
brains/Register.cpp, integrators/LDForceManager.cpp, |
316 |
+ |
integrators/LDForceManager.hpp, integrators/LangevinDynamics.cpp, |
317 |
+ |
integrators/LangevinDynamics.hpp, integrators/Makefile, |
318 |
+ |
io/Globals.cpp, io/Globals.hpp, math/MersenneTwister.hpp, |
319 |
+ |
math/RandNumGen.hpp, math/SquareMatrix3.hpp: LangevinDynamics in |
320 |
+ |
progress |
321 |
+ |
|
322 |
+ |
2006-03-07 11:43 gezelter |
323 |
+ |
|
324 |
+ |
* src/applications/staticProps/: RhoZ.cpp, RhoZ.hpp: Fixed a |
325 |
+ |
double/int bug. Surprised no one ever noticed before... |
326 |
+ |
|
327 |
+ |
2006-02-24 16:17 tim |
328 |
+ |
|
329 |
+ |
* src/applications/hydrodynamics/HydrodynamicsModel.cpp: fix bugs |
330 |
+ |
in HydrodynamicsModel; (1) sign issue of Xirr calculation (2) out |
331 |
+ |
product of Rij |
332 |
+ |
|
333 |
+ |
2006-02-23 18:16 tim |
334 |
+ |
|
335 |
+ |
* src/applications/hydrodynamics/: Hydro.cpp, Hydro.ggo, |
336 |
+ |
HydroCmd.c, HydroCmd.h, HydrodynamicsModel.cpp, |
337 |
+ |
HydrodynamicsModel.hpp, HydrodynamicsModelCreator.hpp, |
338 |
+ |
HydrodynamicsModelFactory.cpp, HydrodynamicsModelFactory.hpp, |
339 |
+ |
MoleculeShape.cpp, MoleculeShape.hpp, StuntDoubleShape.cpp, |
340 |
+ |
StuntDoubleShape.hpp: Bead Model is working |
341 |
+ |
|
342 |
+ |
2006-02-22 15:35 tim |
343 |
+ |
|
344 |
+ |
* src/: applications/hydrodynamics/Hydro.cpp, |
345 |
+ |
applications/hydrodynamics/Hydro.ggo, |
346 |
+ |
applications/hydrodynamics/HydroCmd.c, |
347 |
+ |
applications/hydrodynamics/HydroCmd.h, |
348 |
+ |
applications/hydrodynamics/HydrodynamicsModel.cpp, |
349 |
+ |
applications/hydrodynamics/HydrodynamicsModel.hpp, |
350 |
+ |
applications/hydrodynamics/HydrodynamicsModelCreator.hpp, |
351 |
+ |
applications/hydrodynamics/HydrodynamicsModelFactory.cpp, |
352 |
+ |
applications/hydrodynamics/HydrodynamicsModelFactory.hpp, |
353 |
+ |
applications/hydrodynamics/MoleculeShape.cpp, |
354 |
+ |
applications/hydrodynamics/MoleculeShape.hpp, |
355 |
+ |
math/DynamicRectMatrix.hpp, math/DynamicVector.hpp, math/LU.hpp, |
356 |
+ |
math/RectMatrix.hpp, math/SquareMatrix3.hpp: Adding Hydrodynamics |
357 |
+ |
Module |
358 |
+ |
|
359 |
+ |
2006-02-16 17:05 gezelter |
360 |
+ |
|
361 |
+ |
* src/brains/Snapshot.cpp: fixed a spelling error |
362 |
+ |
|
363 |
+ |
2006-02-16 16:40 gezelter |
364 |
+ |
|
365 |
+ |
* src/: UseTheForce/doForces.F90, |
366 |
+ |
UseTheForce/DarkSide/simulation.F90, math/Makefile, |
367 |
+ |
math/linearAlgebra.F90: fixed a problem with cutoff radii being set |
368 |
+ |
larger than 1/2 the length of the shortest box dimension. added a |
369 |
+ |
few fortran utility routines |
370 |
+ |
|
371 |
+ |
2006-02-15 15:46 chuckv |
372 |
+ |
|
373 |
+ |
* src/applications/nanoparticleBuilder/: sphericalNanoparticle.cpp, |
374 |
+ |
sphericalNanoparticle.hpp: Changed Names of class files. |
375 |
+ |
|
376 |
+ |
2006-02-10 10:45 kdaily |
377 |
+ |
|
378 |
+ |
* src/applications/dynamicProps/LegendreCorrFunc.cpp: [no log |
379 |
+ |
message] |
380 |
+ |
|
381 |
+ |
2006-02-10 10:12 tim |
382 |
+ |
|
383 |
+ |
* src/math/: LegendrePolynomial.cpp, Vector.hpp: fix a bug in |
384 |
+ |
converting integer to double |
385 |
+ |
|
386 |
+ |
2006-02-08 13:21 chrisfen |
387 |
+ |
|
388 |
+ |
* forceFields/DUFF2.frc: added DPD molecule type parameters |
389 |
+ |
|
390 |
+ |
2006-02-07 11:39 tim |
391 |
+ |
|
392 |
+ |
* src/applications/dynamicProps/: DipoleCorrFunc.cpp, |
393 |
+ |
LegendreCorrFunc.cpp: Fixing a bug which reads the wrong frame of |
394 |
+ |
trajectory file during analysis |
395 |
+ |
|
396 |
+ |
2006-02-02 12:14 tim |
397 |
+ |
|
398 |
+ |
* src/: math/Polynomial.hpp, math/SquareMatrix3.hpp, |
399 |
+ |
types/AtomStamp.cpp: adding transpose into SquareMatrix3; fix a bug |
400 |
+ |
in AtomStamp where orientation is not set correctly. |
401 |
+ |
|
402 |
+ |
2006-02-02 11:49 gezelter |
403 |
+ |
|
404 |
+ |
* src/primitives/RigidBody.cpp: fixed a bug in rigid bodies that |
405 |
+ |
contain directional atoms |
406 |
+ |
|
407 |
+ |
2006-02-02 10:49 xsun |
408 |
+ |
|
409 |
+ |
* src/: applications/dump2Xyz/Dump2XYZ.cpp, |
410 |
+ |
visitors/AtomVisitor.cpp, visitors/AtomVisitor.hpp: Adding visitor |
411 |
+ |
for GBlipid atom type |
412 |
+ |
|
413 |
+ |
2006-02-01 21:57 gezelter |
414 |
+ |
|
415 |
+ |
* make/Makefile.in: added CXXFLAGS to the LinkOptions to allow |
416 |
+ |
compilation with icc9 (skipping the gcc-4 std c++ libraries). |
417 |
+ |
|
418 |
+ |
2006-02-01 16:06 chrisfen |
419 |
+ |
|
420 |
+ |
* src/brains/SimInfo.cpp: Missing brace caused the last commit not |
421 |
+ |
to build |
422 |
+ |
|
423 |
+ |
2006-02-01 15:54 chrisfen |
424 |
+ |
|
425 |
+ |
* samples/water/spce/spce.md, src/brains/SimInfo.cpp: Changes to |
426 |
+ |
cutoff radius setting to a more logical procedure - still may |
427 |
+ |
change... |
428 |
+ |
|
429 |
+ |
2006-02-01 12:26 gezelter |
430 |
+ |
|
431 |
+ |
* src/: math/Polynomial.hpp, utils/GenericData.hpp, utils/any.hpp: |
432 |
+ |
Fixing some compile-time warnings and bugs for icc 9.1 on Mac OS X |
433 |
+ |
|
434 |
+ |
2006-01-30 17:25 tim |
435 |
+ |
|
436 |
+ |
* src/: applications/dynamicProps/DipoleCorrFunc.cpp, |
437 |
+ |
applications/dynamicProps/DynamicProps.cpp, |
438 |
+ |
applications/dynamicProps/DynamicProps.ggo, |
439 |
+ |
applications/dynamicProps/DynamicPropsCmd.c, |
440 |
+ |
applications/dynamicProps/DynamicPropsCmd.h, |
441 |
+ |
applications/dynamicProps/LegendreCorrFunc.cpp, |
442 |
+ |
applications/dynamicProps/LegendreCorrFunc.hpp, |
443 |
+ |
applications/dynamicProps/Makefile, math/LegendrePolynomial.cpp, |
444 |
+ |
math/LegendrePolynomial.hpp, math/Makefile, math/Polynomial.hpp: |
445 |
+ |
Adding :LegendrePolynomial |
446 |
+ |
|
447 |
+ |
2006-01-19 17:54 chuckv |
448 |
+ |
|
449 |
+ |
* src/applications/nanoparticleBuilder/: Makefile, |
450 |
+ |
nanoparticleBuilder.cpp, sphericalNanoparticle.hpp: Changes to |
451 |
+ |
nanoparticle builder |
452 |
+ |
|
453 |
+ |
2006-01-18 16:08 chuckv |
454 |
+ |
|
455 |
+ |
* src/applications/nanoparticleBuilder/Makefile: Added Makefile for |
456 |
+ |
nanoparticle builder. |
457 |
+ |
|
458 |
+ |
2006-01-17 11:16 gezelter |
459 |
+ |
|
460 |
+ |
* AUTHORS, README: Cleaning up for 3.0.1 release |
461 |
+ |
|
462 |
+ |
2006-01-17 10:50 gezelter |
463 |
+ |
|
464 |
+ |
* ChangeLog: Prepping 3.0.1 release |
465 |
+ |
|
466 |
|
2006-01-17 10:32 gezelter |
467 |
|
|
468 |
|
* src/config.h.in: new version number |
1241 |
|
|
1242 |
|
* make/Makefile.in, src/applications/atom2mdin/Makefile, |
1243 |
|
src/applications/atom2mdin/atom2mdin.cpp, |
1244 |
+ |
src/applications/mdinConverter/Makefile, |
1245 |
+ |
src/applications/mdinConverter/mdinConverter.cpp, |
1246 |
|
src/openbabel/oopseformat.cpp, src/openbabel/oopseformat.hpp: |
1247 |
|
rename mdinConverter to atom2mdin |
1248 |
|
|
1307 |
|
UseTheForce/SC_FF.cpp, utils/ParameterManager.hpp: ForceField |
1308 |
|
optional parameters.... |
1309 |
|
|
1310 |
+ |
2005-11-16 16:24 tim |
1311 |
+ |
|
1312 |
+ |
* src/applications/mdinConverter/: Makefile, mdinConverter.cpp: |
1313 |
+ |
adding mdinConverter |
1314 |
+ |
|
1315 |
|
2005-11-16 16:22 tim |
1316 |
|
|
1317 |
|
* src/openbabel/: Makefile, amberformat.cpp, amberformat.hpp, |
8157 |
|
|
8158 |
|
2004-09-29 12:56 gezelter |
8159 |
|
|
8160 |
< |
* make/: Make.conf.in, Makefile.in: Working on make stuff |
8160 |
> |
* make/: Make.conf.in, Makefile.in, _files/style.css: Working on |
8161 |
> |
make stuff |
8162 |
|
|
8163 |
|
2004-09-29 12:46 tim |
8164 |
|
|
8424 |
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
8425 |
|
src/visitors/RigidBodyVisitor.cpp, |
8426 |
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
8427 |
< |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
8427 |
> |
src/visitors/ZconsVisitor.hpp, make/Makefile, |
8428 |
> |
make/_files/style.css, samples/Makefile.in, |
8429 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
8430 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
8431 |
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |
8600 |
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
8601 |
|
src/visitors/RigidBodyVisitor.cpp, |
8602 |
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
8603 |
< |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
8603 |
> |
src/visitors/ZconsVisitor.hpp, make/Makefile, |
8604 |
> |
make/_files/style.css, samples/Makefile.in, |
8605 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
8606 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
8607 |
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |